6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one

C20H29N5O2 — CID 126862247

IUPAC6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1n[nH]c(C)c1C(=O)N1CCC(Cn2nc(C(C)(C)C)ccc2=O)CC1
InChIInChI=1S/C20H29N5O2/c1-13-18(14(2)22-21-13)19(27)24-10-8-15(9-11-24)12-25-17(26)7-6-16(23-25)20(3,4)5/h6-7,15H,8-12H2,1-5H3,(H,21,22)
InChIKeyLGCRWFYVMRLUEK-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.43
Rot. Bonds3

About 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862247) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862247
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1n[nH]c(C)c1C(=O)N1CCC(Cn2nc(C(C)(C)C)ccc2=O)CC1
InChIInChI=1S/C20H29N5O2/c1-13-18(14(2)22-21-13)19(27)24-10-8-15(9-11-24)12-25-17(26)7-6-16(23-25)20(3,4)5/h6-7,15H,8-12H2,1-5H3,(H,21,22)
InChIKeyLGCRWFYVMRLUEK-UHFFFAOYSA-N
XLogP2.43
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862247) is 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one is Cc1n[nH]c(C)c1C(=O)N1CCC(Cn2nc(C(C)(C)C)ccc2=O)CC1.
What is the InChIKey of 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is LGCRWFYVMRLUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-13-18(14(2)22-21-13)19(27)24-10-8-15(9-11-24)12-25-17(26)7-6-16(23-25)20(3,4)5/h6-7,15H,8-12H2,1-5H3,(H,21,22).
What are the key properties of 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 371.49 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).